Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts
Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts
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DOI：
10.1088/1742-6596/647/1/012030
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发表时间：
2015-10
期刊：
影响因子：
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通讯作者：
M. Aldegunde;S. Hepplestone;P. Sushko;K. Kalna
中科院分区：
文献类型：
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作者：
M. Aldegunde;S. Hepplestone;P. Sushko;K. Kalna
采用多尺度方法，将从头计算与三维有限元系综Monte Carlo方法相结合，对金属-半导体界面的电子输运进行了模拟。Mo/GaAs（001）界面的密度泛函理论计算表明，在界面附近半导体的电子性质发生了显著的变化，对输运有很大的影响。由于界面附近的带隙变窄，隧道势垒降低和加宽，电阻率降低了一个数量级以上：从2.1 × 10-8Ω. cm 2到4.7 × 10-10Ω. cm 2。电子有效质量与到界面距离的依赖性也起到了使电阻率达到7.9 × 10-10Ω. cm 2的作用。
An electron transport simulations via a metal-semiconductor interface is carried out using multi-scale approach by coupling ab-initio calculations with 3D finite element ensemble Monte Carlo technique. The density functional theory calculations of the Mo/GaAs (001) interface show electronic properties of semiconductor dramatically change close to the interface having a strong impact on the transport. Tunnelling barrier lowers and widens due to a band gap narrowing near the interface reducing resistivity by more than one order of magnitude: from 2.1 × 10-8Ω.cm2 to 4.7 × 10-10Ω.cm2. The dependence of electron effective mass from the distance to the interface also plays a role bringing resistivity to 7.9 × 10-10Ω.cm2.